Trial wave functions for High-Pressure Metallic Hydrogen

Details Trial wave functions for High-Pressure Metallic Hydrogen Trial wave functions for High-Pressure Metallic Hydrogen

2007-12-03

arxiv.org/abs/0712.0161v1

Physics

Computational Physics

11 pages, 6 figures, submitted to Computer Physics Communications

Scientific paper

10.1016/j.cpc.2008.01.041

Many body trial wave functions are the key ingredient for accurate Quantum Monte Carlo estimates of total electronic energies in many electron systems. In the Coupled Electron-Ion Monte Carlo method, the accuracy of the trial function must be conjugated with the efficiency of its evaluation. We report recent progress in trial wave functions for metallic hydrogen implemented in the Coupled Electron-Ion Monte Carlo method. We describe and characterize several types of trial functions of increasing complexity in the range of the coupling parameter $1.0 \leq r_s \leq1.55$. We report wave function comparisons for disordered protonic configurations and preliminary results for thermal averages.

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